N-benzyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-hydroxyethyl)benzamide

C21H23N3O4S2 — CID 4176381

IUPACN-benzyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-hydroxyethyl)benzamide
SMILESO=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N(CCO)Cc1ccccc1
InChIInChI=1S/C21H23N3O4S2/c25-11-10-24(12-15-4-2-1-3-5-15)20(26)16-6-8-17(9-7-16)22-21-23-18-13-30(27,28)14-19(18)29-21/h1-9,18-19,25H,10-14H2,(H,22,23)
InChIKeyIZQACCUTDNQMGL-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.00
Rot. Bonds6

About N-benzyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-hydroxyethyl)benzamide

N-benzyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-hydroxyethyl)benzamide (PubChem CID 4176381) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-benzyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound NameN-benzyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-hydroxyethyl)benzamide
PubChem CID4176381
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC NameN-benzyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-hydroxyethyl)benzamide
SMILESO=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N(CCO)Cc1ccccc1
InChIInChI=1S/C21H23N3O4S2/c25-11-10-24(12-15-4-2-1-3-5-15)20(26)16-6-8-17(9-7-16)22-21-23-18-13-30(27,28)14-19(18)29-21/h1-9,18-19,25H,10-14H2,(H,22,23)
InChIKeyIZQACCUTDNQMGL-UHFFFAOYSA-N
XLogP2.00
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-(2-phenylethyl)acetamide
CID 20874995
2-{4-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl}-N~1~-(4-methylphenethyl)acetamide
CID 20875024
[4-[(5,5-Dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 22588447
4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide
CID 3607666
(4-Benzylpiperazin-1-yl)-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone
CID 4176489
4-[(5,5-dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-ethylphenyl)benzamide
CID 4176498
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4838569
N-(1,1-dioxothiolan-3-yl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4853063
3,4-dihydro-1H-isoquinolin-2-yl-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone
CID 5163063
3-[(5,5-dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-methylcyclohexyl)benzamide
CID 6620108
{3-[(5,5-Dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl}[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 18559161
(4-((5,5-Dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yl)amino)phenyl)(4-(2-fluorophenyl)piperazin-1-yl)methanone
CID 18559510

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of N-benzyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-hydroxyethyl)benzamide (CID 4176381) is N-benzyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for N-benzyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for N-benzyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-hydroxyethyl)benzamide is O=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N(CCO)Cc1ccccc1.
What is the InChIKey of N-benzyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-hydroxyethyl)benzamide?
The InChIKey is IZQACCUTDNQMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c25-11-10-24(12-15-4-2-1-3-5-15)20(26)16-6-8-17(9-7-16)22-21-23-18-13-30(27,28)14-19(18)29-21/h1-9,18-19,25H,10-14H2,(H,22,23).
What are the key properties of N-benzyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-hydroxyethyl)benzamide?
N-benzyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-hydroxyethyl)benzamide has a molecular weight of 445.57 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 4176381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).